3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid

C9H7BrO2S2 — CID 70681838

IUPAC3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid
SMILESCc1sc2c(C)c(C(=O)O)sc2c1Br
InChIInChI=1S/C9H7BrO2S2/c1-3-6-8(5(10)4(2)13-6)14-7(3)9(11)12/h1-2H3,(H,11,12)
InChIKeyTYOQAEKLFBRHNI-UHFFFAOYSA-N
MW291.19 g/mol
LogP4.04
Rot. Bonds1

About 3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid

3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid (PubChem CID 70681838) has the molecular formula C9H7BrO2S2 and a molecular weight of 291.19 g/mol. Its IUPAC name is 3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid
PubChem CID70681838
Molecular FormulaC9H7BrO2S2
Molecular Weight291.19 g/mol
Exact Mass289.91
IUPAC Name3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid
SMILESCc1sc2c(C)c(C(=O)O)sc2c1Br
InChIInChI=1S/C9H7BrO2S2/c1-3-6-8(5(10)4(2)13-6)14-7(3)9(11)12/h1-2H3,(H,11,12)
InChIKeyTYOQAEKLFBRHNI-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid?
The IUPAC name of 3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid (CID 70681838) is 3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid.
What is the SMILES notation for 3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid?
The canonical SMILES for 3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid is Cc1sc2c(C)c(C(=O)O)sc2c1Br.
What is the InChIKey of 3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid?
The InChIKey is TYOQAEKLFBRHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2S2/c1-3-6-8(5(10)4(2)13-6)14-7(3)9(11)12/h1-2H3,(H,11,12).
What are the key properties of 3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid?
3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid has a molecular weight of 291.19 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,6-dimethylthieno[3,2-b]thiophene-5-carboxylic acid is sourced from PubChem (CID 70681838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).